3,6-dimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 841340
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NCCCn1cnnc1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NCCCn1cnnc1
• InChI: InChI=1S/C16H18N4O2/c1-11-4-5-13-12(2)15(22-14(13)8-11)16(21)17-6-3-7-20-9-18-19-10-20/h4-5,8-10H,3,6-7H2,1-2H3,(H,17,21)
• InChIKey: FYWBDTWCORUBGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6-dimethyl-N-[3-(1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6-dimethyl-N-[3-(4H-1,2,4-triazol-4-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.09003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.159687
• LogD (pH = 7.4): 1.159961
• Log P: 1.1599644
• Molar Refractivity: 85.8562 cm^3
• Polarizability: 32.12613 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.15
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 5